Compound Detail
CHEMBL4776596
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCN1CCN(Cc2csc(-c3ccc4c(c3)c(/C(=N/Nc3nc(-c5ccc(Cl)cc5)c(C#N)s3)C(F)(F)F)cn4CC)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL4776596 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LYMROKFAVYVBCB-MIDJFWNWSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
683.2
MW (Da)
7.95
ALogP
10
HBA
1
HBD
85.4
PSA (Ų)
0.13
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Autotaxin CHEMBL3691 | IC50 | 5.67 | 5.67 | 2130.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.49 | 5.49 | 3210.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.24 | 5.24 | 5730.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.86 | 4.86 | 13800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Autotaxin | IC50 | = | 2130.0 | nM | 5.67 | Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cell... | 32535330 |
| MDA-MB-231 | IC50 | = | 3210.0 | nM | 5.49 | Antiproliferative activity against human MDA-MB-231 cells measured after 72 hrs ... | 32535330 |
| MCF7 | IC50 | = | 5730.0 | nM | 5.24 | Antiproliferative activity against human MCF7 cells measured after 72 hrs by MTT... | 32535330 |
| A549 | IC50 | = | 13800.0 | nM | 4.86 | Antiproliferative activity against human A549 cells measured after 72 hrs by MTT... | 32535330 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32535330 | 10.1016/j.ejmech.2020.112456 | Autotaxin | 1 |
| 32535330 | 10.1016/j.ejmech.2020.112456 | MCF7 | 1 |
| 32535330 | 10.1016/j.ejmech.2020.112456 | MDA-MB-231 | 1 |
| 32535330 | 10.1016/j.ejmech.2020.112456 | A549 | 1 |
| 32535330 | 10.1016/j.ejmech.2020.112456 | NCI-H2228 | 1 |
Data from ChEMBL 36 via Core Engine